A Parallelised High Performance Monte Carlo Simulation Approach for Complex Polymerisation Kinetics Hugh Chaffey-Millar, a Don Stewart, b Manuel M. T. Chakravarty, b Gabriele Keller, b, * Christopher Barner-Kowollik a, * a Center for Advanced Macromolecular Design, School of Chemical Sciences and Engineering, The University of New South Wales, Sydney, NSW 2052, Australia, c.barner-kowollik@unsw.edu.au b Programming Languages and Systems, School of Computer Science and Engineering, The University of New South Wales, Sydney, NSW 2052, Australia, keller@cse.unsw.edu.au keywords: Monte Carlo simulation, kinetics (polym.), computer modeling, parallel computation Abstract A novel, parallelised approach to Monte-Carlo simulations for the computation of full molec- ular weight distributions arising from complex polymerization reactions is presented. The parallel Monte Carlo method constitutes perhaps the most comprehensive route to the simulation of full molecular weight distributions of multiple chain length polymer entities and can also provide de- tailed microstructural information. New fundamental insights have been developed with regard to the Monte-Carlo process in at least three key areas: (i) an insufficient system size is demonstrated to create inaccuracies via poor representation of the most improbable events and least numerous species; (ii) advanced algorithmic principles and compiler technology known to computer sci- ence have been used to provide speed improvements and (iii) the parallelisability of the algorithm has been explored and excellent scalability demonstrated. At present, the parallel Monte-Carlo method presented herein compares very favourably in speed with the latest developments in the 1